(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C22H25N3O4 — CID 92729848

IUPAC(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O4/c1-29-15-13-23-21(27)19-8-5-14-25(19)22(28)17-9-11-18(12-10-17)24-20(26)16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyRCQIZGTWXGOLMQ-IBGZPJMESA-N
MW395.46 g/mol
LogP2.31
Rot. Bonds7

About (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 92729848) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID92729848
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O4/c1-29-15-13-23-21(27)19-8-5-14-25(19)22(28)17-9-11-18(12-10-17)24-20(26)16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyRCQIZGTWXGOLMQ-IBGZPJMESA-N
XLogP2.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
(2R)-1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729847
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968
(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92895040
(2R)-N-butyl-1-[4-[(4-methylbenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729955
(2R)-N-butyl-1-[4-[(4-chlorobenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729977
1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50829892
1-(4-benzamidobenzoyl)piperidine-2-carboxylic acid
CID 119175893
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50830840
(2S)-1-benzoyl-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 39984741
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 92729848) is (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is RCQIZGTWXGOLMQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O4/c1-29-15-13-23-21(27)19-8-5-14-25(19)22(28)17-9-11-18(12-10-17)24-20(26)16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1.
What are the key properties of (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 92729848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).